N-(difluoromethyl)-N-ethanimidoyl-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide

C10H14F2N6 — CID 144979350

IUPACN-(difluoromethyl)-N-ethanimidoyl-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide
SMILES[H]/N=C(/c1nc2c(n1C)CNC2)N(/C(C)=N/[H])C(F)F
InChIInChI=1S/C10H14F2N6/c1-5(13)18(10(11)12)8(14)9-16-6-3-15-4-7(6)17(9)2/h10,13-15H,3-4H2,1-2H3/b13-5+,14-8-
InChIKeyFJMQGZLRSSTEKK-DZEVCYDUSA-N
MW256.26 g/mol
LogP0.87
Rot. Bonds2

About N-(difluoromethyl)-N-ethanimidoyl-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide

N-(difluoromethyl)-N-ethanimidoyl-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide (PubChem CID 144979350) has the molecular formula C10H14F2N6 and a molecular weight of 256.26 g/mol. Its IUPAC name is N-(difluoromethyl)-N-ethanimidoyl-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide.

Molecular Properties

Compound NameN-(difluoromethyl)-N-ethanimidoyl-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide
PubChem CID144979350
Molecular FormulaC10H14F2N6
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC NameN-(difluoromethyl)-N-ethanimidoyl-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide
SMILES[H]/N=C(/c1nc2c(n1C)CNC2)N(/C(C)=N/[H])C(F)F
InChIInChI=1S/C10H14F2N6/c1-5(13)18(10(11)12)8(14)9-16-6-3-15-4-7(6)17(9)2/h10,13-15H,3-4H2,1-2H3/b13-5+,14-8-
InChIKeyFJMQGZLRSSTEKK-DZEVCYDUSA-N
XLogP0.87
TPSA80.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(Trifluoromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole
CID 45120581
1-Methyl-2-(trifluoromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole
CID 57931332
5-propan-2-yl-2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole
CID 57931353
3-Methyl-5-propan-2-yl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 57931370
3,5-Dimethyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 70875703
5-tert-butyl-2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole
CID 70937962
5-ethyl-2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole
CID 70938176
Imidazo[1,5-a]pyrazine,5,6,7,8-tetrahydro-1-methyl-3-(trifluoromethyl)-
CID 76849746
5-methyl-2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole
CID 117633279
5-Hydroxy-3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613806
5-Hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613867
3-(difluoromethyl)-5-hydroxy-N-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
CID 118613885

Frequently Asked Questions

What is the IUPAC name of N-(difluoromethyl)-N-ethanimidoyl-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide?
The IUPAC name of N-(difluoromethyl)-N-ethanimidoyl-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide (CID 144979350) is N-(difluoromethyl)-N-ethanimidoyl-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide.
What is the SMILES notation for N-(difluoromethyl)-N-ethanimidoyl-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide?
The canonical SMILES for N-(difluoromethyl)-N-ethanimidoyl-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide is [H]/N=C(/c1nc2c(n1C)CNC2)N(/C(C)=N/[H])C(F)F.
What is the InChIKey of N-(difluoromethyl)-N-ethanimidoyl-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide?
The InChIKey is FJMQGZLRSSTEKK-DZEVCYDUSA-N. The full InChI is InChI=1S/C10H14F2N6/c1-5(13)18(10(11)12)8(14)9-16-6-3-15-4-7(6)17(9)2/h10,13-15H,3-4H2,1-2H3/b13-5+,14-8-.
What are the key properties of N-(difluoromethyl)-N-ethanimidoyl-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide?
N-(difluoromethyl)-N-ethanimidoyl-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide has a molecular weight of 256.26 g/mol, XLogP of 0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(difluoromethyl)-N-ethanimidoyl-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide is sourced from PubChem (CID 144979350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).